N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide

C34H27ClN4O7S — CID 175075909

IUPACN-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
SMILESO=C(NC(Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C34H27ClN4O7S/c35-30-17-16-29(20-32(30)39(42)43)47(44,45)38-34(41)31(37-33(40)27-7-4-18-36-21-27)19-23-10-14-28(15-11-23)46-22-24-8-12-26(13-9-24)25-5-2-1-3-6-25/h1-18,20-21,31H,19,22H2,(H,37,40)(H,38,41)
InChIKeySMMOVTLHWLZLTP-UHFFFAOYSA-N
MW671.13 g/mol
LogP5.74
Rot. Bonds12

About N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide

N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide (PubChem CID 175075909) has the molecular formula C34H27ClN4O7S and a molecular weight of 671.13 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
PubChem CID175075909
Molecular FormulaC34H27ClN4O7S
Molecular Weight671.13 g/mol
Exact Mass670.13
IUPAC NameN-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
SMILESO=C(NC(Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C34H27ClN4O7S/c35-30-17-16-29(20-32(30)39(42)43)47(44,45)38-34(41)31(37-33(40)27-7-4-18-36-21-27)19-23-10-14-28(15-11-23)46-22-24-8-12-26(13-9-24)25-5-2-1-3-6-25/h1-18,20-21,31H,19,22H2,(H,37,40)(H,38,41)
InChIKeySMMOVTLHWLZLTP-UHFFFAOYSA-N
XLogP5.74
TPSA157.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.13
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide (CID 175075909) is N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide is O=C(NC(Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide?
The InChIKey is SMMOVTLHWLZLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN4O7S/c35-30-17-16-29(20-32(30)39(42)43)47(44,45)38-34(41)31(37-33(40)27-7-4-18-36-21-27)19-23-10-14-28(15-11-23)46-22-24-8-12-26(13-9-24)25-5-2-1-3-6-25/h1-18,20-21,31H,19,22H2,(H,37,40)(H,38,41).
What are the key properties of N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide?
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide has a molecular weight of 671.13 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 175075909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).